Design and energetic characterization of ZnO clusters from first-principles calculations

Zhao, Mingwen; Xia, Yueyuan; Tan, Zhenyu; Liu, Xiangdong; Mei, Liangmo

doi:10.1016/j.physleta.2007.06.070

Cited by 55 publications

(50 citation statements)

References 34 publications

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“…The ground states [3] and their excitation states [4] of small-sized (ZnO) n clusters with n = 1-15 were studied using density functional theory (DFT) and time-dependent DFT (TDDFT) methods, respectively. The low-spin structures and electronic properties of various sizes of (ZnO) n clusters (n = 9-64) [5], (n = 2-18, 21) [6], (n = 1-32) [7], (n = 2-18) [8], (n = 24, 28, 36 and 48) [9], (n = 1-32) [10], and Zn 3 O m (m = 3-5) [11] were theoretically characterized using various computational methods, and the optical properties of (ZnO) n clusters (n = 2-12) were studied using DFT method [12]. The zinc oxide clusters were studied by mass spectroscopic method, and the clusters of (ZnO) 34 , (ZnO) 60 , and (ZnO) 78 were found as the magic number clusters [13].…”

Section: Introductionmentioning

confidence: 99%

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015

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The optimized structures of the ZnO sodalite-like cages (ZnOSLs) doped by single metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Pd, Ag, Pt and Au) and single nonmetal atoms (B, C, N, Al, Si, P, Ga and Ge) were obtained using DFT/B3LYP method. The energetics and thermodynamic properties for doping processes of single metal atom to Zn V of the Zn vacancy defect ZnOSL surface, (ZnOSL ? Zn V ) and nonmetal atom to O V of the O vacancy defect ZnOSL surface, (ZnOSL ? O V ) were obtained. The binding abilities of transition metal dopants to Zn V of [ZnOSL ? Zn V ] and nonmetal dopants to O V of [ZnOSL ? O V ] surfaces are in orders: Crrespectively. Energy gaps and NBO partial charges for low-spin and high-spin states of metal and nonmetal-doped ZnOSLs and their analyses are reported. Graphical Abstract Keywords Low-spin Á High-spin state Á ZnO sodalite-like cage Á Metal doping Á Nonmetal doping Á DFT Á NBO Electronic supplementary material The online version of this article (

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Section: Introductionmentioning

confidence: 99%

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

2015

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“…A nested cage configuration has been proposed as the most stable by Dmytruk et al 11 and Zhao et al 16 , while Wang et al 17 have predicted the sodalite one. The same authors draw again different conclusions for (ZnO) 34 : Dmytruk et al 11 and Zhao et al 16 suggested an onion-like configuration, while Wang et al 15 predicted a hollow cage structure. Such differences indicate that there is a strong dependence of the calculated total energy on the details of the computational framework adopted.…”

Section: Introductionmentioning

confidence: 99%

“…The isomer identification at the atomic scale is an important challenge that has stimulated some theoretical research based on atomistic modeling. 15,16 The adopted approach has been to propose different atomic scale morphologies and to select those isomers having the lowest total energies, but the results have not been conclusive. A nested cage configuration has been proposed as the most stable by Dmytruk et al 11 and Zhao et al 16 , while Wang et al 17 have predicted the sodalite one.…”

Section: Introductionmentioning

confidence: 99%

“…15,16 The adopted approach has been to propose different atomic scale morphologies and to select those isomers having the lowest total energies, but the results have not been conclusive. A nested cage configuration has been proposed as the most stable by Dmytruk et al 11 and Zhao et al 16 , while Wang et al 17 have predicted the sodalite one. The same authors draw again different conclusions for (ZnO) 34 : Dmytruk et al 11 and Zhao et al 16 suggested an onion-like configuration, while Wang et al 15 predicted a hollow cage structure.…”

Section: Introductionmentioning

confidence: 99%

“…21,26 In this work, we performed a DFT study on a set of (ZnO) 60 isomers including the most stable structures found in previous theoretical investigations. 16,17 We calculated total energy differences between charged and neutral systems to obtain the ionization energies and the electron affinities. 27 The optical absorption spectra are computed through a hybrid time-dependent DFT (TDDFT) scheme which has been shown to accurately reproduce the experimental optical features of ZnO nanoparticles.…”

Section: Introductionmentioning

confidence: 99%

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Optoelectronic properties of (ZnO)60 isomers

Caddeo

Malloci

Angelis

et al. 2012

Phys. Chem. Chem. Phys.

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We studied the optoelectronic properties of six possible structures of the (ZnO)(60) cluster using density functional theory (DFT). Vertical ionization energies and electron affinities are calculated through total energy differences, while the optical absorption spectra are obtained by using hybrid time-dependent DFT. The (ZnO)(60) cluster has been proven to be particularly stable and it is of potential interest for future applications in nanoelectronics, but its ground-state configuration has been unknown to date. Since the relative stability inferred from total energy calculations suffers from a strong dependence on the computational scheme adopted, we combined it with optical spectroscopy to identify the most abundant geometrical structure of this cluster. The calculated optical spectra are different for each isomer and they could be thus used in comparison with experimental data to explain the ground state of (ZnO)(60).

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Influence of back donation effects on the structure of ZnO nanoclusters

2020

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The structure and properties of ZnO quantum dots is a very popular and rapidly growing field of research for which accurate quantum calculations are challenging to perform. Since the dependence between system size and wall time scales nonlinearly, certain compromises have to be made. A particularly important limiting factor is the size of the basis used, this is especially the case if accurate large calculations are to be carried out. In our work, we discovered that an important O(2p)->Zn(4p) back donation, which greatly influences the strength of the Zn O bond, can be reproduced only if diffuse functions are added to the basis set. We further tested the basis dependence for the magic-sized wurtzite nanophase ZnO clusters which were previously shown to be able to accurately reproduce the magnetically doped II-IV Qdots. In this work, we outline the minimal basis sets required to properly describe Zn O bonds in a nanocluster. It was demonstrated that the rock salt nanophase is incorrectly stabilized if a basis set does not contain sufficiently diffuse functions while the correct wurtzite phase is stabilized when diffuse functions are added. This tendency, similar to that in the ZnO dimer case, was shown to stem from the incorrect lack of Zn(4p) electron density in calculations when using the diffuse-free basis set.

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Design and energetic characterization of ZnO clusters from first-principles calculations

Cited by 55 publications

References 34 publications

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

DFT investigation on molecular structures of metal and nonmetal-doped ZnO sodalite-like cage and their electronic properties

Optoelectronic properties of (ZnO)60 isomers

Influence of back donation effects on the structure of ZnO nanoclusters

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